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Electronic structures of zigzag graphene nanoribbons with edge hydrogenation and oxidation

机译：锯齿形石墨烯纳米带边缘氢化和氧化的电子结构

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Using the ab initio density-functional theory method and local spin-density approximation, we calculated the electronic band structures of H or H2 edge-hydrogenated zigzag graphene nanoribbons (ZGNRs) as well as COH, CO, or C2O edge-oxidized ZGNRs. We found that the OH group yields almost the same band structure as the sp~2 hybridization of H edge, and that the ketone (CO) and ether (C2O) groups result in band structures similar to those of sp~3 hybridization of H2 edge. Compared to H passivation, edge oxidation by the ketone or the ether group is energetically more favorable, suggesting that the GNR's edges will be oxidized in the presence of oxidizing species. Edge oxidized GNRs show metallic band structures caused by the larger elec-tronegativity of oxygen relative to carbon, and these findings raise a question about the physical origins of the experimental observations of semiconducting GNRs. Such discrepancy suggests that more realistic modeling of GNR edge structures will be necessary to understand the experimental findings.
机译：使用从头算密度函数理论的方法和局部自旋密度近似，我们计算了H或H2边缘氢化之字形石墨烯纳米带（ZGNR）以及COH，CO或C2O边缘氧化的ZGNR的电子能带结构。我们发现OH基团产生的带结构与H边缘的sp〜2杂交几乎相同，并且酮（CO）和醚（C2O）基团产生的带结构类似于H2边缘的sp〜3杂交。 。与H钝化相比，酮或醚基的边缘氧化在能量上更有利，这表明GNR的边缘将在存在氧化物种的情况下被氧化。边缘氧化的GNR表现出由氧相对于碳的较大电负性引起的金属能带结构，这些发现提出了有关半导体GNR的实验观察的物理起源的问题。这种差异表明，对GNR边缘结构进行更现实的建模对于理解实验结果将是必要的。

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